N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide

C63H89N13O20S2 — CID 91366318

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 91366318) has the molecular formula C63H89N13O20S2 and a molecular weight of 1412.61 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 91366318
• Molecular Formula: C63H89N13O20S2
• Molecular Weight: 1412.61 g/mol
• Exact Mass: 1411.58
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OS(O)(O)O)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cn3)CC2)CC1
• InChI: InChI=1S/C63H89N13O20S2/c1-32-4-12-40(13-5-32)73-18-20-74(21-19-73)49-15-11-38(26-65-49)61-72-71-60(97-61)37-9-7-36(8-10-37)55(86)67-43-24-41(80)27-66-59(90)53-54(85)33(2)28-76(53)63(92)52(46(83)16-17-64-39(30-77)31-78)70-58(89)51(47(84)22-35-6-14-45(82)48(23-35)96-98(93,94)95)69-57(88)44-25-42(81)29-75(44)62(91)50(34(3)79)68-56(43)87/h6-11,14-15,23,26,32-34,39-44,46-47,50-54,64,77-85,93-95H,4-5,12-13,16-22,24-25,27-31H2,1-3H3,(H,66,90)(H,67,86)(H,68,87)(H,69,88)(H,70,89)/t32?,33-,34+,40?,41+,42+,43-,44-,46+,47+,50-,51-,52-,53-,54-/m0/s1
• InChIKey: UYKPIMLXUDJDJS-MYAWPXEHSA-N
• XLogP: -2.53
• TPSA: 495.29 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.61
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 91366318) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OS(O)(O)O)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cn3)CC2)CC1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UYKPIMLXUDJDJS-MYAWPXEHSA-N. The full InChI is InChI=1S/C63H89N13O20S2/c1-32-4-12-40(13-5-32)73-18-20-74(21-19-73)49-15-11-38(26-65-49)61-72-71-60(97-61)37-9-7-36(8-10-37)55(86)67-43-24-41(80)27-66-59(90)53-54(85)33(2)28-76(53)63(92)52(46(83)16-17-64-39(30-77)31-78)70-58(89)51(47(84)22-35-6-14-45(82)48(23-35)96-98(93,94)95)69-57(88)44-25-42(81)29-75(44)62(91)50(34(3)79)68-56(43)87/h6-11,14-15,23,26,32-34,39-44,46-47,50-54,64,77-85,93-95H,4-5,12-13,16-22,24-25,27-31H2,1-3H3,(H,66,90)(H,67,86)(H,68,87)(H,69,88)(H,70,89)/t32?,33-,34+,40?,41+,42+,43-,44-,46+,47+,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1412.61 g/mol, XLogP of -2.53, 19 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 91366318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).